3W6F

Crystal structure of catalytic domain of chitinase from Ralstonia sp. A-471 (E162Q) in complex with disaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-19
Detector	ADSC QUANTUM 270
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	99.304, 99.304, 242.406
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.650 - 2.100
R-factor	0.2003
Rwork	0.198
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w6b
RMSD bond length	0.007
RMSD bond angle	1.009
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.103	0.062	0.377
Number of reflections	42007
<I/σ(I)>	9.9
Completeness [%]	99.6	98.8	99.7
Redundancy	7.9	8.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	8.9% (w/v) PEG 8000, 8.9% (v/v) PEG400, 44.4mM MgCl2, 44.4mM Tris-Cl (pH8.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K